N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C23H23N3O4 — CID 87692653

IUPACN-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=Cc1ccc2nc(C3CCCC(NC(=O)c4ccc5c(c4)OCCO5)C3)[nH]c2c1
InChIInChI=1S/C23H23N3O4/c27-13-14-4-6-18-19(10-14)26-22(25-18)15-2-1-3-17(11-15)24-23(28)16-5-7-20-21(12-16)30-9-8-29-20/h4-7,10,12-13,15,17H,1-3,8-9,11H2,(H,24,28)(H,25,26)
InChIKeyVAVAZPVIAINQNS-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.60
Rot. Bonds4

About N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 87692653) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID87692653
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=Cc1ccc2nc(C3CCCC(NC(=O)c4ccc5c(c4)OCCO5)C3)[nH]c2c1
InChIInChI=1S/C23H23N3O4/c27-13-14-4-6-18-19(10-14)26-22(25-18)15-2-1-3-17(11-15)24-23(28)16-5-7-20-21(12-16)30-9-8-29-20/h4-7,10,12-13,15,17H,1-3,8-9,11H2,(H,24,28)(H,25,26)
InChIKeyVAVAZPVIAINQNS-UHFFFAOYSA-N
XLogP3.60
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide
CID 59175200
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride
CID 87495629
N-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25167114
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 59174995
N-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 67266369
N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 76559598
N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 68552815
(2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid
CID 68981094
N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid
CID 157284577
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 71095713
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-6-chloropyridine-3-carboxamide
CID 86638539
N-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
CID 68555119

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 87692653) is N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=Cc1ccc2nc(C3CCCC(NC(=O)c4ccc5c(c4)OCCO5)C3)[nH]c2c1.
What is the InChIKey of N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is VAVAZPVIAINQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-13-14-4-6-18-19(10-14)26-22(25-18)15-2-1-3-17(11-15)24-23(28)16-5-7-20-21(12-16)30-9-8-29-20/h4-7,10,12-13,15,17H,1-3,8-9,11H2,(H,24,28)(H,25,26).
What are the key properties of N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 87692653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).